2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

C17H13F3N4O4S — CID 67433225

IUPAC2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccc(C(=O)O)n2)cc(-c2cncs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12N4O2S.C2HF3O2/c1-9-4-10(13-7-16-8-22-13)6-11(5-9)18-15-17-3-2-12(19-15)14(20)21;3-2(4,5)1(6)7/h2-8H,1H3,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyBNLLHQJBTSGQBT-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.98
Rot. Bonds4

About 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67433225) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67433225
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccc(C(=O)O)n2)cc(-c2cncs2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12N4O2S.C2HF3O2/c1-9-4-10(13-7-16-8-22-13)6-11(5-9)18-15-17-3-2-12(19-15)14(20)21;3-2(4,5)1(6)7/h2-8H,1H3,(H,20,21)(H,17,18,19);(H,6,7)
InChIKeyBNLLHQJBTSGQBT-UHFFFAOYSA-N
XLogP3.98
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67433225) is 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1cc(Nc2nccc(C(=O)O)n2)cc(-c2cncs2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BNLLHQJBTSGQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S.C2HF3O2/c1-9-4-10(13-7-16-8-22-13)6-11(5-9)18-15-17-3-2-12(19-15)14(20)21;3-2(4,5)1(6)7/h2-8H,1H3,(H,20,21)(H,17,18,19);(H,6,7).
What are the key properties of 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 426.38 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(1,3-thiazol-5-yl)anilino]pyrimidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67433225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).